Detailed information for compound 1765574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.4 | Formula: C20H21N3O
  • H donors: 0 H acceptors: 2 LogP: 2.85 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H]1CC[C@@]2(C3N1CCc1c3n(C(=O)C2)c2c1cccc2)CC
  • InChi: 1S/C20H21N3O/c1-2-20-9-7-13(12-21)22-10-8-15-14-5-3-4-6-16(14)23(17(24)11-20)18(15)19(20)22/h3-6,13,19H,2,7-11H2,1H3/t13-,19?,20+/m1/s1
  • InChiKey: WBBLPNXLHOEVPV-VPLBFTPRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Huntingtin homolog 0.0131 0.1478 0.2629
Loa Loa (eye worm) hypothetical protein 0.0131 0.1478 0.1596
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0036 0.0019
Echinococcus granulosus geminin 0.0689 0.8124 0.8121
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0036 0.0031
Loa Loa (eye worm) CXXC zinc finger family protein 0.0059 0.0622 0.066
Echinococcus multilocularis Protein lozenge 0.006 0.0623 0.0606
Loa Loa (eye worm) RNA binding protein 0.0127 0.1427 0.154
Brugia malayi Latrophilin receptor protein 2 0.008 0.0874 0.0935
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0036 0.0019
Entamoeba histolytica hypothetical protein 0.0036 0.0344 0.5
Echinococcus granulosus GPCR family 2 0.008 0.0874 0.0856
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0019 0.0003
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0133 0.0114
Schistosoma mansoni hypothetical protein 0.0689 0.8124 0.8121
Onchocerca volvulus 0.0059 0.0622 0.1087
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.2047 0.2219
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1427 0.1414
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0036 0.0019
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0074 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.1427 0.154
Onchocerca volvulus 0.001 0.0036 0.0031
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.2741 0.2728
Loa Loa (eye worm) hypothetical protein 0.0474 0.557 0.6072
Schistosoma mansoni hypothetical protein 0.008 0.0874 0.0859
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0036 0.0031
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0678 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.009 0.0071
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0036 0.002
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0019
Brugia malayi nuclear hormone receptor 0.001 0.0036 0.0019
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.009 0.0071
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0036 0.0019
Loa Loa (eye worm) hypothetical protein 0.0474 0.557 0.6072
Echinococcus granulosus cpg binding protein 0.0063 0.0662 0.0645
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0678 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0036 0.0019
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0036 0.0031
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0036 0.0019
Brugia malayi TAR-binding protein 0.0127 0.1427 0.154
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Schistosoma mansoni coup transcription factor 0.001 0.0036 0.002
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0036 0.002
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0036 0.0017
Schistosoma mansoni survival motor neuron protein 0.0048 0.0491 0.0476
Echinococcus multilocularis geminin 0.0689 0.8124 0.8121
Schistosoma mansoni lozenge 0.006 0.0623 0.0609
Brugia malayi hypothetical protein 0.0237 0.2741 0.2978
Brugia malayi steroid hormone receptor 0.001 0.0036 0.0019
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0036 0.0017
Brugia malayi latrophilin 2 splice variant baaae 0.0174 0.1987 0.2153
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0036 0.0019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0036 0.0019
Schistosoma mansoni hypothetical protein 0.0036 0.0344 0.0329
Echinococcus multilocularis GPCR, family 2 0.008 0.0874 0.0856
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0019 0.0003
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0775 0.9161 0.9159
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0678 0.0664
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0133 0.0125
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0036 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0036 0.0019
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0678 0.066
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.009 0.0074
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.0874 0.0856
Brugia malayi Calcitonin receptor-like protein seb-1 0.0254 0.2947 0.3203
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0036 0.0017
Brugia malayi RNA binding protein 0.0127 0.1427 0.154
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0019
Schistosoma mansoni cpg binding protein 0.0063 0.0662 0.0648
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0678 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.1427 0.154
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1427 0.1414
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0036 0.0017
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0019
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0775 0.9161 1
Entamoeba histolytica hypothetical protein 0.0036 0.0344 0.5
Brugia malayi hypothetical protein 0.0775 0.9161 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0036 0.0017
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0036 0.0017
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0036 0.002
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.0874 0.0856
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0036 0.0019
Schistosoma mansoni hypothetical protein 0.0689 0.8124 0.8121
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0036 0.0019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0036 0.0019
Brugia malayi hypothetical protein 0.0036 0.0344 0.0356
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Schistosoma mansoni hypothetical protein 0.008 0.0874 0.0859
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0036 0.0019
Loa Loa (eye worm) hypothetical protein 0.0237 0.2741 0.2978
Brugia malayi hypothetical protein 0.0131 0.1478 0.1596
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0036 0.0017
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.0874 0.0935
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0036 0.002
Schistosoma mansoni serine/threonine protein kinase 0.0775 0.9161 0.916
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0019
Schistosoma mansoni hypothetical protein 0.008 0.0874 0.0859
Onchocerca volvulus 0.0152 0.173 0.3083
Schistosoma mansoni hypothetical protein 0.0048 0.0491 0.0476
Onchocerca volvulus 0.0474 0.557 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.173 0.1872
Schistosoma mansoni hypothetical protein 0.008 0.0874 0.0859
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.009 0.0071
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0678 0.5
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0036 0.0019
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0036 0.0017
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.0874 0.0856
Echinococcus granulosus tar DNA binding protein 0.0127 0.1427 0.1411
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0036 0.002
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0036 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0126 0.1416 0.1403
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0254 0.2947 0.3203
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0036 0.0019
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0036 0.0017
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0344 0.0326
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0036 0.0019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0036 0.0019
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0036 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0036 0.0019
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.0874 0.0856
Schistosoma mansoni dishevelled 0.0009 0.0019 0.0003
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0036 0.0017
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.013 0.0122
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0678 0.0664
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0036 0.002
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1427 0.1414
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0344 0.0326
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0678 0.066
Entamoeba histolytica hypothetical protein 0.0036 0.0344 0.5
Loa Loa (eye worm) TAR-binding protein 0.0127 0.1427 0.154
Toxoplasma gondii histone lysine methyltransferase SET1 0.0113 0.1256 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1427 0.1414
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0036 0.0019
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0491 0.0516
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0019 0.0003
Schistosoma mansoni dep domain containing protein 0.0009 0.0019 0.0003
Loa Loa (eye worm) hypothetical protein 0.0174 0.1987 0.2153
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0036 0.002
Trichomonas vaginalis helicase, putative 0.0013 0.0074 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0678 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0179 0.2047 0.3654
Brugia malayi hypothetical protein 0.0152 0.173 0.1872
Entamoeba histolytica hypothetical protein 0.0036 0.0344 0.5
Schistosoma mansoni cpg binding protein 0.0063 0.0662 0.0648
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0074 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Echinococcus multilocularis cpg binding protein 0.0063 0.0662 0.0645
Loa Loa (eye worm) hypothetical protein 0.008 0.0874 0.0935
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.009 0.0071
Schistosoma mansoni cpg binding protein 0.0059 0.0622 0.0608
Schistosoma mansoni thyroid hormone receptor 0.001 0.0036 0.002
Schistosoma mansoni hypothetical protein 0.0174 0.1987 0.1975
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0036 0.0017
Loa Loa (eye worm) hypothetical protein 0.0131 0.1478 0.1596
Schistosoma mansoni dishevelled 0.0009 0.0019 0.0003
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0036 0.0017
Onchocerca volvulus 0.0048 0.0491 0.085
Echinococcus multilocularis tar DNA binding protein 0.0127 0.1427 0.1411
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0036 0.0019
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.0874 0.0935
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0036 0.002
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Brugia malayi CXXC zinc finger family protein 0.0059 0.0622 0.066
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0019
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0036 0.0019
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0019
Brugia malayi ecdysteroid receptor 0.001 0.0036 0.0019
Loa Loa (eye worm) hypothetical protein 0.0254 0.2947 0.3203
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0074 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0036 0.0017
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0775 0.9161 0.9159
Brugia malayi nuclear receptor NHR-88 0.001 0.0036 0.0019
Brugia malayi Serine/threonine-protein kinase SULU 0.0775 0.9161 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0036 0.002
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0344 0.0329
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1427 0.1414
Brugia malayi N-terminal motif family protein 0.0179 0.2047 0.2219
Onchocerca volvulus Huntingtin homolog 0.0131 0.1478 0.2629
Echinococcus granulosus FTZ F1 alpha 0.001 0.0036 0.0017
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0036 0.0019
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0254 0.2947 0.3203
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0133 0.0114
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0036 0.0017
Schistosoma mansoni thyroid hormone receptor 0.001 0.0036 0.002
Brugia malayi hypothetical protein 0.0474 0.557 0.6072
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0074 1
Schistosoma mansoni nuclear hormone receptor 0.001 0.0036 0.002
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0036 0.0019
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0678 0.5329
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0036 0.0019
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0019
Loa Loa (eye worm) runx1 0.006 0.0623 0.0661
Echinococcus multilocularis dnaJ subfamily B 0.0846 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.2741 0.2728
Schistosoma mansoni hypothetical protein 0.0846 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.508 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.813 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.756 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.713 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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